(4aR,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 362724
• 分子式: C29H35N3O5
• 平均质量: 505.6053
• 单一同位素质量: 505.25767124
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3cc(N4C(=O)CCC4)ccc3)CC2)CCC1=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C29H35N3O5/c1-36-25-10-8-20(17-26(25)37-2)12-16-32-24-13-15-30(19-22(24)9-11-28(32)34)29(35)21-5-3-6-23(18-21)31-14-4-7-27(31)33/h3,5-6,8,10,17-18,22,24H,4,7,9,11-16,19H2,1-2H3/t22-,24+/m1/s1
• InChIKey: OSHLBJBUKMVOLD-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[3-(2-oxo-1-pyrrolidinyl)benzoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8230743
• LogD (pH = 7.4): 1.8230747
• Log P: 1.8230747
• 摩尔折射率: 140.4604 cm^3
• 极化性: 53.806396 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.0
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5